1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea

C19H25N3OS — CID 862452

IUPAC1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C19H25N3OS/c1-12-8-9-14-10-15(18(23)21-17(14)13(12)2)11-22(19(24)20-3)16-6-4-5-7-16/h8-10,16H,4-7,11H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyHJOGXDYSMLSVFJ-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.39
Rot. Bonds3

About 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea

1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea (PubChem CID 862452) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
PubChem CID862452
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C19H25N3OS/c1-12-8-9-14-10-15(18(23)21-17(14)13(12)2)11-22(19(24)20-3)16-6-4-5-7-16/h8-10,16H,4-7,11H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyHJOGXDYSMLSVFJ-UHFFFAOYSA-N
XLogP3.39
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3171164
1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1175214
N-cyclohexyl-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 855783
methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 3174181
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1175255
1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171167
N-cyclopentyl-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]furan-2-carboxamide
CID 3193953
1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169907
N-cyclopentyl-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1168758
N-cyclopentyl-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 23821273
N-cyclohexyl-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1168686
3-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea
CID 7099467

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The IUPAC name of 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea (CID 862452) is 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The canonical SMILES for 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea is CNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The InChIKey is HJOGXDYSMLSVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-12-8-9-14-10-15(18(23)21-17(14)13(12)2)11-22(19(24)20-3)16-6-4-5-7-16/h8-10,16H,4-7,11H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea has a molecular weight of 343.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea is sourced from PubChem (CID 862452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).